[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone

C21H20F2N4O3 — CID 118274039

IUPAC[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCN[C@@H](CO)C1
InChIInChI=1S/C21H20F2N4O3/c22-20(23)14-2-6-19(25-10-14)30-16-3-5-17-13(9-16)1-4-18(26-17)21(29)27-8-7-24-15(11-27)12-28/h1-6,9-10,15,20,24,28H,7-8,11-12H2/t15-/m1/s1
InChIKeyAKBXGQFGLLOSAG-OAHLLOKOSA-N
MW414.41 g/mol
LogP2.77
Rot. Bonds5

About [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone

[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone (PubChem CID 118274039) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone
PubChem CID118274039
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCN[C@@H](CO)C1
InChIInChI=1S/C21H20F2N4O3/c22-20(23)14-2-6-19(25-10-14)30-16-3-5-17-13(9-16)1-4-18(26-17)21(29)27-8-7-24-15(11-27)12-28/h1-6,9-10,15,20,24,28H,7-8,11-12H2/t15-/m1/s1
InChIKeyAKBXGQFGLLOSAG-OAHLLOKOSA-N
XLogP2.77
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone?
The IUPAC name of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone (CID 118274039) is [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCN[C@@H](CO)C1.
What is the InChIKey of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone?
The InChIKey is AKBXGQFGLLOSAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c22-20(23)14-2-6-19(25-10-14)30-16-3-5-17-13(9-16)1-4-18(26-17)21(29)27-8-7-24-15(11-27)12-28/h1-6,9-10,15,20,24,28H,7-8,11-12H2/t15-/m1/s1.
What are the key properties of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone?
[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone has a molecular weight of 414.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).